Compile Data Set for Download or QSAR
Found 57 Enz. Inhib. hit(s) with all data for entry = 50001923
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450450(CHEMBL4172614)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 1nMAssay Description:Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450448(CHEMBL4176008)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14ClNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 1nMAssay Description:Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450447(CHEMBL4171117)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H
Affinity DataIC50: 1nMAssay Description:Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50108877((3,4-Dihydroxy-5-nitro-phenyl)-p-tolyl-methanone |...)
Show SMILES Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
Affinity DataIC50: 1nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)More data for this Ligand-Target Pair
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450452(CHEMBL4167128)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 1nMAssay Description:Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in pre...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450452(CHEMBL4167128)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 2nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450454(CHEMBL4174978)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1Cc1ccccc1
Show InChI InChI=1S/C20H20N2O3S/c23-18-10-11-19(17-9-4-12-21-20(17)18)26(24,25)22-13-5-8-16(22)14-15-6-2-1-3-7-15/h1-4,6-7,9-12,16,23H,5,8,13-14H2
Affinity DataIC50: 2nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450473(CHEMBL4170443)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)N1CCC(C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H17FN2O3S/c20-15-5-3-13(4-6-15)14-9-11-22(12-14)26(24,25)18-8-7-17(23)19-16(18)2-1-10-21-19/h1-8,10,14,23H,9,11-12H2
Affinity DataIC50: 3.20nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450447(CHEMBL4171117)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H
Affinity DataIC50: 4nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450450(CHEMBL4172614)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 4nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450465(CHEMBL4177089)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(F)c(O)c2ncccc12
Show InChI InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
Affinity DataIC50: 6.30nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450468(CHEMBL4169861)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H15NO3S/c16-12-7-8-13(11-6-3-9-15-14(11)12)19(17,18)10-4-1-2-5-10/h3,6-10,16H,1-2,4-5H2
Affinity DataIC50: 6.30nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450462(CHEMBL4160303)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H14N2O3S/c16-11-5-6-12(10-4-3-7-14-13(10)11)19(17,18)15-8-1-2-9-15/h3-7,16H,1-2,8-9H2
Affinity DataIC50: 7.90nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450467(CHEMBL4163421)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13ClN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 10nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450453(CHEMBL4174102)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)21(19,20)15-9-8-14(18)16-13(15)3-2-10-17-16/h2-10,18H,1H3
Affinity DataIC50: 20nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450448(CHEMBL4176008)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14ClNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 20nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450453(CHEMBL4174102)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)21(19,20)15-9-8-14(18)16-13(15)3-2-10-17-16/h2-10,18H,1H3
Affinity DataIC50: 20nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450449(CHEMBL4174117)
Show SMILES Cc1cc(c2cccnc2c1O)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C14H16N2O3S/c1-10-9-12(20(18,19)16-7-2-3-8-16)11-5-4-6-15-13(11)14(10)17/h4-6,9,17H,2-3,7-8H2,1H3
Affinity DataIC50: 20nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450469(CHEMBL4162990)
Show SMILES CCS(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C11H11NO3S/c1-2-16(14,15)10-6-5-9(13)11-8(10)4-3-7-12-11/h3-7,13H,2H2,1H3
Affinity DataIC50: 50nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450470(CHEMBL4166574)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3S/c17-16(18,19)10-3-5-11(6-4-10)24(22,23)14-8-7-13(21)15-12(14)2-1-9-20-15/h1-9,21H
Affinity DataIC50: 63nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450464(CHEMBL4176890)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H9F4NO3S/c17-12-8-13(11-2-1-7-21-14(11)15(12)22)25(23,24)10-5-3-9(4-6-10)16(18,19)20/h1-8,22H
Affinity DataIC50: 79nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450444(CHEMBL4174751)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9ClFNO3S/c16-12-8-13(11-2-1-7-18-14(11)15(12)19)22(20,21)10-5-3-9(17)4-6-10/h1-8,19H
Affinity DataIC50: 200nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450455(CHEMBL4175239)
Show SMILES Cc1ccc(cc1)-c1ccc(O)c2ncccc12
Show InChI InChI=1S/C16H13NO/c1-11-4-6-12(7-5-11)13-8-9-15(18)16-14(13)3-2-10-17-16/h2-10,18H,1H3
Affinity DataIC50: 251nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450463(CHEMBL4164621)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(O)c2ncccc12
Show InChI InChI=1S/C16H12ClNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
Affinity DataIC50: 316nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450453(CHEMBL4174102)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C16H13NO3S/c1-11-4-6-12(7-5-11)21(19,20)15-9-8-14(18)16-13(15)3-2-10-17-16/h2-10,18H,1H3
Affinity DataIC50: 501nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450465(CHEMBL4177089)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(F)c(O)c2ncccc12
Show InChI InChI=1S/C16H12FNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
Affinity DataIC50: 501nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450468(CHEMBL4169861)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H15NO3S/c16-12-7-8-13(11-6-3-9-15-14(11)12)19(17,18)10-4-1-2-5-10/h3,6-10,16H,1-2,4-5H2
Affinity DataIC50: 501nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450445(CHEMBL4173001)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(Br)c(O)c2ncccc12
Show InChI InChI=1S/C16H12BrNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
Affinity DataIC50: 1.26E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450470(CHEMBL4166574)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO3S/c17-16(18,19)10-3-5-11(6-4-10)24(22,23)14-8-7-13(21)15-12(14)2-1-9-20-15/h1-9,21H
Affinity DataIC50: 1.26E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450450(CHEMBL4172614)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450451(CHEMBL4171794)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(O)c2ncccc2c1
Show InChI InChI=1S/C16H13NO3S/c1-11-4-6-13(7-5-11)21(19,20)14-9-12-3-2-8-17-16(12)15(18)10-14/h2-10,18H,1H3
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450469(CHEMBL4162990)
Show SMILES CCS(=O)(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C11H11NO3S/c1-2-16(14,15)10-6-5-9(13)11-8(10)4-3-7-12-11/h3-7,13H,2H2,1H3
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM32203(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450447(CHEMBL4171117)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H
Affinity DataIC50: 1.59E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450462(CHEMBL4160303)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H14N2O3S/c16-11-5-6-12(10-4-3-7-14-13(10)11)19(17,18)15-8-1-2-9-15/h3-7,16H,1-2,8-9H2
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450454(CHEMBL4174978)
Show SMILES Oc1ccc(c2cccnc12)S(=O)(=O)N1CCCC1Cc1ccccc1
Show InChI InChI=1S/C20H20N2O3S/c23-18-10-11-19(17-9-4-12-21-20(17)18)26(24,25)22-13-5-8-16(22)14-15-6-2-1-3-7-15/h1-4,6-7,9-12,16,23H,5,8,13-14H2
Affinity DataIC50: 2.00E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450452(CHEMBL4167128)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 2.51E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450449(CHEMBL4174117)
Show SMILES Cc1cc(c2cccnc2c1O)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C14H16N2O3S/c1-10-9-12(20(18,19)16-7-2-3-8-16)11-5-4-6-15-13(11)14(10)17/h4-6,9,17H,2-3,7-8H2,1H3
Affinity DataIC50: 3.16E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450467(CHEMBL4163421)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13ClN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 3.16E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM32203(8-quinolinol | CHEMBL310555 | US10005735, Table 1....)
Show SMILES Oc1cccc2cccnc12
Show InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
Affinity DataIC50: 3.16E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)More data for this Ligand-Target Pair
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450471(CHEMBL4163083)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(O)c2ncccc12
Show InChI InChI=1S/C17H13NO2/c1-11-4-6-12(7-5-11)17(20)14-8-9-15(19)16-13(14)3-2-10-18-16/h2-10,19H,1H3
Affinity DataIC50: 3.98E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in p...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450450(CHEMBL4172614)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C13H13FN2O3S/c14-10-8-11(20(18,19)16-6-1-2-7-16)9-4-3-5-15-12(9)13(10)17/h3-5,8,17H,1-2,6-7H2
Affinity DataIC50: 3.98E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50437328(CHEMBL2407598)
Show SMILES Oc1ccc(c2cccnc12)S(O)(=O)=O
Show InChI InChI=1S/C9H7NO4S/c11-7-3-4-8(15(12,13)14)6-2-1-5-10-9(6)7/h1-5,11H,(H,12,13,14)
Affinity DataIC50: 6.31E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human MB-COMT (unknown origin)More data for this Ligand-Target Pair
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450464(CHEMBL4176890)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C16H9F4NO3S/c17-12-8-13(11-2-1-7-21-14(11)15(12)22)25(23,24)10-5-3-9(4-6-10)16(18,19)20/h1-8,22H
Affinity DataIC50: 6.31E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450448(CHEMBL4176008)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14ClNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 7.94E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450452(CHEMBL4167128)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14FNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 7.94E+3nMAssay Description:Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450447(CHEMBL4171117)
Show SMILES Oc1c(F)cc(c2cccnc12)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C15H9F2NO3S/c16-9-3-5-10(6-4-9)22(20,21)13-8-12(17)15(19)14-11(13)2-1-7-18-14/h1-8,19H
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCatechol O-methyltransferase(Rattus norvegicus (Rat))
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450448(CHEMBL4176008)
Show SMILES Oc1c(Cl)cc(c2cccnc12)S(=O)(=O)C1CCCC1
Show InChI InChI=1S/C14H14ClNO3S/c15-11-8-12(20(18,19)9-4-1-2-5-9)10-6-3-7-16-13(10)14(11)17/h3,6-9,17H,1-2,4-5H2
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of c-terminal hexa-His tagged rat S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450446(CHEMBL4176829)
Show SMILES Oc1c(cc(c2cccnc12)S(=O)(=O)C1CCCC1)C(F)(F)F
Show InChI InChI=1S/C15H14F3NO3S/c16-15(17,18)11-8-12(23(21,22)9-4-1-2-5-9)10-6-3-7-19-13(10)14(11)20/h3,6-9,20H,1-2,4-5H2
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetLanosterol synthase(Rattus norvegicus)
Lieber Institute for Brain Development

Curated by ChEMBL
LigandPNGBDBM50450445(CHEMBL4173001)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1cc(Br)c(O)c2ncccc12
Show InChI InChI=1S/C16H12BrNO3S/c1-10-4-6-11(7-5-10)22(20,21)14-9-13(17)16(19)15-12(14)3-2-8-18-15/h2-9,19H,1H3
Affinity DataIC50: 1.00E+4nMAssay Description:Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substra...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
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